6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one

C26H27FN4O2 — CID 166094658

IUPAC6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc2c(cc1-c1cc(-c3ccc(O[C@@H]4CCCNC4)cc3)c(F)nc1N)CCNC2=O
InChIInChI=1S/C26H27FN4O2/c1-15-11-22-17(8-10-30-26(22)32)12-20(15)23-13-21(24(27)31-25(23)28)16-4-6-18(7-5-16)33-19-3-2-9-29-14-19/h4-7,11-13,19,29H,2-3,8-10,14H2,1H3,(H2,28,31)(H,30,32)/t19-/m1/s1
InChIKeyIWEQUCRNQNCJFC-LJQANCHMSA-N
MW446.53 g/mol
LogP3.86
Rot. Bonds4

About 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094658) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166094658
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc2c(cc1-c1cc(-c3ccc(O[C@@H]4CCCNC4)cc3)c(F)nc1N)CCNC2=O
InChIInChI=1S/C26H27FN4O2/c1-15-11-22-17(8-10-30-26(22)32)12-20(15)23-13-21(24(27)31-25(23)28)16-4-6-18(7-5-16)33-19-3-2-9-29-14-19/h4-7,11-13,19,29H,2-3,8-10,14H2,1H3,(H2,28,31)(H,30,32)/t19-/m1/s1
InChIKeyIWEQUCRNQNCJFC-LJQANCHMSA-N
XLogP3.86
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094103
6-[2-amino-6-fluoro-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-7-iodo-3,4-dihydro-2H-isoquinolin-1-one
CID 166093867
6-[2-amino-5-[4-[1-(2-cyclopropylacetyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094721
6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093494
6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093657
6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093957
6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094377
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 166093873
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093793
6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094041
6-[2-amino-6-fluoro-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094576
6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094243

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 166094658) is 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc2c(cc1-c1cc(-c3ccc(O[C@@H]4CCCNC4)cc3)c(F)nc1N)CCNC2=O.
What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IWEQUCRNQNCJFC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15-11-22-17(8-10-30-26(22)32)12-20(15)23-13-21(24(27)31-25(23)28)16-4-6-18(7-5-16)33-19-3-2-9-29-14-19/h4-7,11-13,19,29H,2-3,8-10,14H2,1H3,(H2,28,31)(H,30,32)/t19-/m1/s1.
What are the key properties of 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 446.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-[4-[(3R)-piperidin-3-yl]oxyphenyl]-3-pyridinyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).